(1,4-Bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 2-chlorobenzoate

Base Information

• Chemical Name: (1,4-Bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 2-chlorobenzoate
• CAS No.: 129229-94-3
• Molecular Formula: C₃₂H₃₅ClN₂O₁₀
• Molecular Weight: 643.09
• DSSTox Substance ID: DTXSID80926335
• ChEMBL ID: CHEMBL6203
• Mol file: 129229-94-3.mol

Synonyms:(1,4-Bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 2-chlorobenzoate;129229-94-3;CHEMBL6203;N,N'-Di-(3',4',5'-trimethoxybenzoyl)-2-ortho-chlorobenzoyloxymethylpiperazine;Benzoic acid, 2-chloro-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester;[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-chlorobenzoate;C32H35ClN2O10;SCHEMBL10470688;DTXSID80926335;BDBM50046968;C32-H35-Cl-N2-O10;LS-36410;2-Chloro-benzoic acid 1,4-bis-(3,4,5-trimethoxy-benzoyl)-piperazin-2-ylmethyl ester

Chemical Property of (1,4-Bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 2-chlorobenzoate

Chemical Property:

• Vapor Pressure: 1.39E-25mmHg at 25°C
• Boiling Point: 799.6°Cat760mmHg
• Flash Point: 437.4°C
• Density: 1.281g/cm³
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 642.1980230
• Heavy Atom Count: 45
• Complexity: 962

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C(C2)COC(=O)C3=CC=CC=C3Cl)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

Technology Process of (1,4-Bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 2-chlorobenzoate

There total 9 articles about (1,4-Bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 2-chlorobenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 72.0%

3,4,5-Trimethoxybenzoyl chloride (4521-61-3) + 2-Chloro-benzoic acid piperazin-2-ylmethyl ester; hydrochloride → PMS 549 (129229-94-3)

Guidance literature:

With triethylamine; In benzene; Ambient temperature;

DOI:10.1021/jm00060a006

Reference yield:

o-chlorobenzoyl chloride (609-65-4) → PMS 549 (129229-94-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 70 percent / Et₃N / benzene / Ambient temperature

2: H₂, conc. HCl / 10percent Pd/C / ethanol / 40 °C / 2068.6 Torr

3: 72 percent / Et₃N / benzene / Ambient temperature

With hydrogenchloride; hydrogen; triethylamine; palladium on activated charcoal; In ethanol; benzene;

DOI:10.1021/jm00060a006

Reference yield:

2-Chloro-benzoic acid 1,4-dibenzyl-piperazin-2-ylmethyl ester (148227-92-3,148228-29-9,148228-32-4) → PMS 549 (129229-94-3)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂, conc. HCl / 10percent Pd/C / ethanol / 40 °C / 2068.6 Torr

2: 72 percent / Et₃N / benzene / Ambient temperature

With hydrogenchloride; hydrogen; triethylamine; palladium on activated charcoal; In ethanol; benzene;

DOI:10.1021/jm00060a006

upstream raw materials:

3,4,5-Trimethoxybenzoyl chloride

o-chlorobenzoyl chloride

2-Chloro-benzoic acid 1,4-dibenzyl-piperazin-2-ylmethyl ester

1,4-dibenzyl-2-hydroxypiperazine